N,N-dimethyl-5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-amine

• ChemBase编号: 388686
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c(N(C)C)ccc(CN(C(Cc2ncccc2C)C)C)c1
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H26N4/c1-14-7-6-10-19-17(14)11-15(2)22(5)13-16-8-9-18(20-12-16)21(3)4/h6-10,12,15H,11,13H2,1-5H3
• InChIKey: TXMUFXVPGQWNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-({methyl[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.021515606
• LogD (pH = 7.4): 1.6635213
• Log P: 3.1547532
• 摩尔折射率: 93.2788 cm^3
• 极化性: 35.390965 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.28
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6